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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C(=O)COCC |
| InChI: | InChI=1/C29H33NO11/c1-4-39-11-18(31)29(37)9-14-21(17(10-29)41-19-8-15(30)24(32)12(2)40-19)28(36)23-22(26(14)34)25(33)13-6-5-7-16(38-3)20(13)27(23)35/h5-7,12,15,17,19,24,32,34,36-37H,4,8-11,30H2,1-3H3/p+1/t12-,15+,17-,19-,24+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.477 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 572.587 g/mol | logS: -4.4776 | SlogP: 0.42417 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138947 | Sterimol/B1: 2.26358 | Sterimol/B2: 2.52416 | Sterimol/B3: 7.79653 | |||
| Sterimol/B4: 12.3663 | Sterimol/L: 17.8778 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 834.058 | Positive charged surface: 615.92 | Negative charged surface: 218.138 | Volume: 509.75 | |||
| Hydrophobic surface: 521.824 | Hydrophilic surface: 312.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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